 argument  1 = nwchem_lammps.nw



============================== echo of input deck ==============================
echo

#**** Enter the geometry using fractional coordinates ****
geometry units angstrom noautosym
  system crystal
    lat_a 3.16d0
    lat_b 3.16d0
    lat_c 3.16d0
  end
W  0.999335 0.99967 0.998875
W  0.500665 0.50033 0.501125
end

nwpw
 vectors input nwchem_lammps.movecs
end

#***** setup the nwpw gamma point code ****
nwpw
   simulation_cell
     ngrid 16 16 16
   end
   ewald_ncut 8
   mulliken
   lcao #old default
end

nwpw
  tolerances 1.0d-9 1.0d-9
end

task pspw stress
================================================================================


                                         
                                         


              Northwest Computational Chemistry Package (NWChem) 6.8
              ------------------------------------------------------


                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352

                              Copyright (c) 1994-2018
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute

             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file

                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname        = singsing
    program         = /home/sjplimp/tools/nwchem-6.8.1-release/bin/LINUX64/nwchem
    date            = Thu Oct  3 16:57:17 2019

    compiled        = Wed_Oct_02_09:25:27_2019
    source          = /home/sjplimp/tools/nwchem-6.8.1-release
    nwchem branch   = Development
    nwchem revision = N/A
    ga revision     = 5.6.5
    use scalapack   = F
    input           = nwchem_lammps.nw
    prefix          = nwchem_lammps.
    data base       = ./nwchem_lammps.db
    status          = restart
    nproc           =        1
    time left       =     -1s



           Memory information
           ------------------

    heap     =   13107200 doubles =    100.0 Mbytes
    stack    =   13107197 doubles =    100.0 Mbytes
    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
    total    =   52428797 doubles =    400.0 Mbytes
    verify   = yes
    hardfail = no 


           Directory information
           ---------------------

  0 permanent = .
  0 scratch   = .


           Previous task information
           -------------------------

    Theory    = pspw                            
    Operation = stress                        
    Status    = unknown                       
    Qmmm      = F
    Ignore    = F


           Geometries in the database
           --------------------------

       Name                              Natoms  Last Modified
       --------------------------------  ------  ------------------------
    1  geometry                               2  Thu Oct  3 16:57:16 2019  

  The geometry named "geometry" is the default for restart



           Basis sets in the database
           --------------------------

  There are no basis sets in the database



                                NWChem Input Module
                                -------------------



  !!!!!!!!!  geom_3d NEEDS TESTING !!!!!!!!!! 


                             Geometry "geometry" -> ""
                             -------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 W                   74.0000     3.15789860     3.15895720     3.15644500
    2 W                   74.0000     1.58210140     1.58104280     1.58355500

      Lattice Parameters 
      ------------------ 

      lattice vectors in angstroms (scale by  1.889725989 to convert to a.u.)

      a1=<   3.160   0.000   0.000 >
      a2=<   0.000   3.160   0.000 >
      a3=<   0.000   0.000   3.160 >
      a=       3.160 b=      3.160 c=       3.160
      alpha=  90.000 beta=  90.000 gamma=  90.000
      omega=    31.6

      reciprocal lattice vectors in a.u.

      b1=<   1.052   0.000  -0.000 >
      b2=<  -0.000   1.052  -0.000 >
      b3=<   0.000   0.000   1.052 >

      Atomic Mass 
      ----------- 

      W                183.951000



            XYZ format geometry
            -------------------
     2
 geometry
 W                     3.15789860     3.15895720     3.15644500
 W                     1.58210140     1.58104280     1.58355500

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 W                |   1 W                |     5.15689  |     2.72891
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          1
 ==============================================================================



 >>>> PSPW Parallel Module - stress <<<<
          ****************************************************
          *                                                  *
          *               NWPW PSPW Calculation              *
          *                                                  *
          * [ (Grassmann/Stiefel manifold implementation)  ] *
          *                                                  *
          *      [ NorthWest Chemistry implementation ]      *
          *                                                  *
          *            version #5.10   06/12/02              *
          *                                                  *
          *    This code was developed by Eric J. Bylaska,   *
          *    and was based upon algorithms and code        *
          *    developed by the group of Prof. John H. Weare *
          *                                                  *
          ****************************************************
     >>>  JOB STARTED       AT Thu Oct  3 16:57:17 2019  <<<
          ================ input data ========================

 input psi filename:./nwchem_lammps.movecs

 initializing pspw_APC data structure
 ------------------------------------
 nga, ngs:                    3                    6
 Gc      :   2.5000000000000000     
 APC gamma:                    1  0.59999999999999998     
 APC gamma:                    2  0.90000000000000002     
 APC gamma:                    3   1.3500000000000001     

 number of processors used:         1
 processor grid           :   1 x   1
 parallel mapping         :2d hilbert
 parallel mapping         :  balanced
 number of threads        :         1
 parallel io              :       off

 options:
      boundary conditions  = periodic    (version3)
      electron spin        = restricted
      exchange-correlation = LDA (Vosko et al) parameterization

 elements involved in the cluster:
      1: W   valence charge:  6.0000  lmax=  2
             comment    : Troullier-Martins pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   0
             number of non-local projections:   8
             semicore corrections included  :  1.800 (radius)  4.538 (charge)
             cutoff =   2.389   3.185   2.244


 total charge:   0.000

 atomic composition:
     W   :    2

 number of electrons: spin up=     6 (   6 per task)  down=     6 (   6 per task) (Fourier space)
 number of orbitals : spin up=     6 (   6 per task)  down=     6 (   6 per task) (Fourier space)

 supercell:
      cell_name:  cell_default                                      
      lattice:    a1=<   5.972   0.000   0.000 >
                  a2=<   0.000   5.972   0.000 >
                  a3=<   0.000   0.000   5.972 >
      reciprocal: b1=<   1.052   0.000  -0.000 >
                  b2=<  -0.000   1.052  -0.000 >
                  b3=<   0.000   0.000   1.052 >
      lattice:    a=       5.972 b=      5.972 c=       5.972
                  alpha=  90.000 beta=  90.000 gamma=  90.000
                  omega=       212.9

      density cutoff= 35.427  fft= 16x 16x 16(     1052 waves     1052 per task)
      wavefnc cutoff= 35.427  fft= 16x 16x 16(     1052 waves     1052 per task)
      Ewald summation: cut radius=    1.90  and  8
                       Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 3.70444413)

 technical parameters:
      time step=      5.80     fictitious mass=  400000.0
      tolerance=0.100E-08 (energy)   0.100E-08 (density)
      maximum iterations =      1000 (   10 inner    100 outer )





== Energy Calculation ==


          ====== Grassmann conjugate gradient iteration ======
     >>>  ITERATION STARTED AT Thu Oct  3 16:57:17 2019  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
      10   -0.2020457267E+02   -0.12753E-06    0.54770E-09
      20   -0.2020457281E+02   -0.96520E-09    0.65680E-11
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Thu Oct  3 16:57:18 2019  <<<


==  Summary Of Results  ==

 number of electrons: spin up=    6.00000  down=    6.00000 (real space)

 total     energy    :  -0.2020457281E+02 (   -0.10102E+02/ion)
 total orbital energy:   0.5093546150E+01 (    0.84892E+00/electron)
 hartree   energy    :   0.2903382088E+00 (    0.48390E-01/electron)
 exc-corr  energy    :  -0.9445078100E+01 (   -0.15742E+01/electron)
 ion-ion   energy    :  -0.2193939674E+02 (   -0.10970E+02/ion)

 kinetic (planewave) :   0.1441586264E+02 (    0.24026E+01/electron)
 V_local (planewave) :   0.1156111351E+02 (    0.19269E+01/electron)
 V_nl    (planewave) :  -0.1508741234E+02 (   -0.25146E+01/electron)
 V_Coul  (planewave) :   0.5806764176E+00 (    0.96779E-01/electron)
 V_xc.   (planewave) :  -0.6376694082E+01 (   -0.10628E+01/electron)
 Virial Coefficient  :  -0.6466707350E+00

 orbital energies:
     0.5414291E+00 (  14.733eV)
     0.5414285E+00 (  14.733eV)
     0.5414070E+00 (  14.733eV)
     0.3596871E+00 (   9.788eV)
     0.3596781E+00 (   9.787eV)
     0.2031433E+00 (   5.528eV)

 Total PSPW energy     :  -0.2020457281E+02


=== Spin Contamination ===

 <Sexact^2> =    0.0000000000000000     
 <S^2>      =    0.0000000000000000     



== Center of Charge ==

spin up     (   -0.0030,   -0.0015,   -0.0050 )
spin down   (   -0.0030,   -0.0015,   -0.0050 )
     total  (   -0.0030,   -0.0015,   -0.0050 )
ionic       (   -1.4929,   -1.4929,   -1.4929 )


== Molecular Dipole wrt Center of Mass ==

mu   =  (  -17.8792,  -17.8970,  -17.8547 ) au
|mu| =    30.9638 au,      78.6976 Debye


Translation force removed: (   -0.00000   -0.00000   -0.00000)


          =============  Ion Gradients =================
 Ion Forces:
        1 W    (    0.002737    0.001358    0.004631 )
        2 W    (   -0.002737   -0.001358   -0.004631 )
        C.O.M. (    0.000000    0.000000    0.000000 )
          ===============================================
          |F|       =   0.784689E-02
          |F|/nion  =   0.392344E-02
          max|Fatom|=   0.554859E-02 (   0.285eV/Angstrom)




======================
= Stress calculation =
======================


          ============= total gradient ==============
      S =  (    0.12512    0.00000    0.00000 )
           (    0.00000    0.12512    0.00001 )
           (    0.00000    0.00001    0.12511 )
          ===================================================
          |S|      = 0.21671E+00
          pressure = 0.125E+00 au
                   = 0.368E+02 Mbar
                   = 0.368E+04 GPa
                   = 0.363E+08 atm


       dE/da     =     0.12512
       dE/db     =     0.12512
       dE/dc     =     0.12511
       dE/dalpha =    -0.00003
       dE/dbeta  =    -0.00002
       dE/dgamma =    -0.00001




 *************************************************************
 **                                                         **
 **                  PSPW Mulliken analysis                 **
 **                                                         **
 ** Population analysis algorithm devloped by Ryoichi Kawai **
 **                                                         **
 **                   Thu Oct  3 16:57                      **
 **                                                         **
 *************************************************************


== XYZ OUTPUT ==


                    2

W            -0.002101     -0.001043     -0.003555
W            -1.577898     -1.578956     -1.576444


== Atomic Orbital Expansion ==

 W    nodamping


 =====================================================
 | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
 =====================================================


== Using pseudoatomic orbital expansion          ==


------------------------------------------------------------------------------


*** ORBITAL=   1***  SPIN=BOTH    SUM= 0.12471E+01 E= 0.54143E+00 (  14.733eV)

NO  ATOM  L  POPULATION
                            s
 1   W      0    0.00000    0.00000
                            px         pz         py
 1   W      1    0.00000   -0.00018   -0.00011    0.00005
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 1   W      2    0.49999    0.00003   -0.68532    0.00001    0.10591    0.13824
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 1   W      3    0.00001   -0.00003   -0.00187   -0.00238   -0.00028    0.00001    0.00000   -0.00017
                            s
 2   W      0    0.00000    0.00000
                            px         pz         py
 2   W      1    0.00000    0.00018    0.00011   -0.00005
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 2   W      2    0.49999    0.00003   -0.68532    0.00001    0.10591    0.13824
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 2   W      3    0.00001   -0.00003    0.00187    0.00238    0.00028   -0.00001   -0.00000    0.00017


=== DISTRIBUTION ===

     1(W   )   0.5000     2(W   )   0.5000


== ANGULAR MOMENTUM POPULATIONS ===

      s         p         d         f
    0.0000    0.0000    1.0000    0.0000


------------------------------------------------------------------------------


*** ORBITAL=   2***  SPIN=BOTH    SUM= 0.12472E+01 E= 0.54143E+00 (  14.733eV)

NO  ATOM  L  POPULATION
                            s
 1   W      0    0.00000    0.00000
                            px         pz         py
 1   W      1    0.00000    0.00002   -0.00005   -0.00011
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 1   W      2    0.49998   -0.00001   -0.02322    0.00001   -0.61187    0.35363
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 1   W      3    0.00002   -0.00001    0.00071   -0.00049   -0.00015   -0.00283    0.00006    0.00266
                            s
 2   W      0    0.00000    0.00000
                            px         pz         py
 2   W      1    0.00000   -0.00002    0.00005    0.00011
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 2   W      2    0.49998   -0.00001   -0.02322    0.00001   -0.61187    0.35363
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 2   W      3    0.00002   -0.00001   -0.00071    0.00049    0.00015    0.00283   -0.00006   -0.00266


=== DISTRIBUTION ===

     1(W   )   0.5000     2(W   )   0.5000


== ANGULAR MOMENTUM POPULATIONS ===

      s         p         d         f
    0.0000    0.0000    1.0000    0.0000


------------------------------------------------------------------------------


*** ORBITAL=   3***  SPIN=BOTH    SUM= 0.12472E+01 E= 0.54141E+00 (  14.733eV)

NO  ATOM  L  POPULATION
                            s
 1   W      0    0.00000   -0.00000
                            px         pz         py
 1   W      1    0.00000    0.00010    0.00006    0.00020
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 1   W      2    0.49999    0.00000    0.17259    0.00000    0.33820    0.59651
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 1   W      3    0.00001    0.00000    0.00001   -0.00015    0.00015   -0.00033   -0.00325   -0.00033
                            s
 2   W      0    0.00000   -0.00000
                            px         pz         py
 2   W      1    0.00000   -0.00010   -0.00006   -0.00020
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 2   W      2    0.49999    0.00000    0.17259    0.00000    0.33820    0.59651
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 2   W      3    0.00001    0.00000   -0.00001    0.00015   -0.00015    0.00033    0.00325    0.00033


=== DISTRIBUTION ===

     1(W   )   0.5000     2(W   )   0.5000


== ANGULAR MOMENTUM POPULATIONS ===

      s         p         d         f
    0.0000    0.0000    1.0000    0.0000


------------------------------------------------------------------------------


*** ORBITAL=   4***  SPIN=BOTH    SUM= 0.14577E+01 E= 0.35969E+00 (   9.788eV)

NO  ATOM  L  POPULATION
                            s
 1   W      0    0.00000   -0.00000
                            px         pz         py
 1   W      1    0.00002    0.00162   -0.00440    0.00049
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 1   W      2    0.48998   -0.09896    0.00001    0.69296    0.00001   -0.00001
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 1   W      3    0.00999   -0.09993    0.00031   -0.00131   -0.00234   -0.00064    0.00000    0.00022
                            s
 2   W      0    0.00000    0.00000
                            px         pz         py
 2   W      1    0.00002    0.00162   -0.00440    0.00049
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 2   W      2    0.48998    0.09896   -0.00001   -0.69296   -0.00001    0.00001
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 2   W      3    0.00999    0.09993    0.00031   -0.00131   -0.00234   -0.00064    0.00000    0.00022


=== DISTRIBUTION ===

     1(W   )   0.5000     2(W   )   0.5000


== ANGULAR MOMENTUM POPULATIONS ===

      s         p         d         f
    0.0000    0.0000    0.9800    0.0200


------------------------------------------------------------------------------


*** ORBITAL=   5***  SPIN=BOTH    SUM= 0.14616E+01 E= 0.35968E+00 (   9.787eV)

NO  ATOM  L  POPULATION
                            s
 1   W      0    0.00000    0.00000
                            px         pz         py
 1   W      1    0.00001    0.00206    0.00063   -0.00121
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 1   W      2    0.48871   -0.69206   -0.00002   -0.09883    0.00001    0.00000
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 1   W      3    0.01129   -0.10621    0.00214    0.00009    0.00033    0.00014    0.00000    0.00063
                            s
 2   W      0    0.00000   -0.00000
                            px         pz         py
 2   W      1    0.00001    0.00206    0.00063   -0.00121
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 2   W      2    0.48871    0.69206    0.00002    0.09883   -0.00001   -0.00000
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 2   W      3    0.01129    0.10621    0.00214    0.00009    0.00033    0.00014    0.00000    0.00063


=== DISTRIBUTION ===

     1(W   )   0.5000     2(W   )   0.5000


== ANGULAR MOMENTUM POPULATIONS ===

      s         p         d         f
    0.0000    0.0000    0.9774    0.0226


------------------------------------------------------------------------------


*** ORBITAL=   6***  SPIN=BOTH    SUM= 0.19540E+01 E= 0.20314E+00 (   5.528eV)

NO  ATOM  L  POPULATION
                            s
 1   W      0    0.49974   -0.70692
                            px         pz         py
 1   W      1    0.00000    0.00028    0.00047    0.00014
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 1   W      2    0.00000   -0.00000   -0.00000   -0.00000   -0.00000   -0.00000
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 1   W      3    0.00026    0.01609   -0.00000   -0.00007    0.00021   -0.00003    0.00000   -0.00004
                            s
 2   W      0    0.49974   -0.70692
                            px         pz         py
 2   W      1    0.00000   -0.00028   -0.00047   -0.00014
                            dx2-y2     dzx        d3z2-1     dyz        dxy
 2   W      2    0.00000   -0.00000   -0.00000   -0.00000   -0.00000   -0.00000
                            fx(x2-3y2) fz(5z2-1)  fx(5z2-1)  fz(5z2-3)  fy(5z2-1)  fxyz       fy(3x2-y2)
 2   W      3    0.00026    0.01609    0.00000    0.00007   -0.00021    0.00003   -0.00000    0.00004


=== DISTRIBUTION ===

     1(W   )   0.5000     2(W   )   0.5000


== ANGULAR MOMENTUM POPULATIONS ===

      s         p         d         f
    0.9995    0.0000    0.0000    0.0005


 ========================================
 |   POPULATION ANALYSIS ON EACH ATOM   |
 ========================================


NO  ATOM  SPIN    TOTAL       s          p          d          f
 1   W      UP      3.00000    0.49974    0.00003    2.47866    0.02157
 1   W      DOWN    3.00000    0.49974    0.00003    2.47866    0.02157
 2   W      UP      3.00000    0.49974    0.00003    2.47866    0.02157
 2   W      DOWN    3.00000    0.49974    0.00003    2.47866    0.02157



=== TOTAL ANGULAR MOMENTUM POPULATION ===

 SPIN       s           p           d           f
  UP       16.66%       0.00%      82.62%       0.72% 
  UP       16.66%       0.00%      82.62%       0.72% 
 TOTAL     16.66%       0.00%      82.62%       0.72% 

 *************************************************************
 **                                                         **
 **          PSPW Atomic Point Charge (APC) Analysis        **
 **                                                         **
 **   Point charge analysis based on paper by P.E. Blochl   **
 **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
 **                                                         **
 *************************************************************

 pspw_APC data structure
 -----------------------
 nga, ngs:                    3                    6
 Gc      :   2.5000000000000000     
 APC gamma:                    1  0.59999999999999998     
 APC gamma:                    2  0.90000000000000002     
 APC gamma:                    3   1.3500000000000001     

 charge analysis on each atom
 ----------------------------

    no  atom        Qelc        Qion      Qtotal
    --  ----     -------     -------     -------
     1  W         -6.000       6.000      -0.000
     2  W         -6.000       6.000      -0.000
     Total Q     -12.000      12.000      -0.000


 gaussian coefficients of model density
 --------------------------------------

    no  atom     g=0.000     g=0.600     g=0.900     g=1.350
    --  ----     -------     -------     -------     -------
     1  W          6.000      -7.235      17.653     -16.419
     2  W          6.000      -7.235      17.653     -16.419


=== Electric Field at Atoms ===

      1 W    Atomic Electric Field =(   -0.00022   -0.00011   -0.00038 )
                    (ion)          =(    0.00094    0.00047    0.00159 )
                    (electronic)   =(   -0.00116   -0.00058   -0.00197 )
      2 W    Atomic Electric Field =(    0.00022    0.00011    0.00038 )
                    (ion)          =(   -0.00094   -0.00047   -0.00159 )
                    (electronic)   =(    0.00116    0.00058    0.00197 )

 output psi filename:./nwchem_lammps.movecs


== Timing ==

cputime in seconds
  prologue    :   0.114428E+00
  main loop   :   0.475396E+00
  epilogue    :   0.316691E-01
  total       :   0.621493E+00
  cputime/step:   0.559289E-02       (      85 evalulations,      20 linesearches)


Time spent doing                        total          step       percent
  total time                 :   0.623259E+00  0.733246E-02       100.0 %
  i/o time                   :   0.103071E-01  0.121260E-03         1.7 %
  FFTs                       :   0.348712E-01  0.410250E-03         5.6 %
  dot products               :   0.981057E-02  0.115418E-03         1.6 %
  geodesic                   :   0.696999E-01  0.819999E-03        11.2 %
  ffm_dgemm                  :   0.104145E-02  0.122523E-04         0.2 %
  fmf_dgemm                  :   0.565297E-01  0.665055E-03         9.1 %
  mmm_dgemm                  :   0.129490E-03  0.152342E-05         0.0 %
  m_diagonalize              :   0.701885E-03  0.825747E-05         0.1 %
  exchange correlation       :   0.764353E-01  0.899239E-03        12.3 %
  local pseudopotentials     :   0.439882E-03  0.517509E-05         0.1 %
  non-local pseudopotentials :   0.271890E-01  0.319871E-03         4.4 %
  hartree potentials         :   0.202482E-02  0.238214E-04         0.3 %
  ion-ion interaction        :   0.104062E+00  0.122426E-02        16.7 %
  structure factors          :   0.152984E-01  0.179981E-03         2.5 %
  phase factors              :   0.107278E-04  0.126210E-06         0.0 %
  masking and packing        :   0.304392E-01  0.358108E-03         4.9 %
  queue fft                  :   0.111536E+00  0.131219E-02        17.9 %
  queue fft (serial)         :   0.708244E-01  0.833228E-03        11.4 %
  queue fft (message passing):   0.360800E-01  0.424470E-03         5.8 %
  non-local psp FFM          :   0.860008E-02  0.101177E-03         1.4 %
  non-local psp FMF          :   0.111482E-01  0.131155E-03         1.8 %
  non-local psp FFM A        :   0.214632E-02  0.252509E-04         0.3 %
  non-local psp FFM B        :   0.560879E-02  0.659858E-04         0.9 %

     >>>  JOB COMPLETED     AT Thu Oct  3 16:57:18 2019  <<<

 Task  times  cpu:        0.6s     wall:        0.6s
 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:    0        0        0        0        0        0        0        0     
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total:             0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

	allocation statistics:
					      heap	     stack
					      ----	     -----
	current number of blocks	         0	         0
	maximum number of blocks	       294	        17
	current total bytes		         0	         0
	maximum total bytes		   4879496	    351944
	maximum total K-bytes		      4880	       352
	maximum total M-bytes		         5	         1


                                NWChem Input Module
                                -------------------





                                     CITATION
                                     --------
                Please cite the following reference when publishing
                           results obtained with NWChem:

                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
                        E. Apra, T.L. Windus, W.A. de Jong
                 "NWChem: a comprehensive and scalable open-source
                  solution for large scale molecular simulations"
                      Comput. Phys. Commun. 181, 1477 (2010)
                           doi:10.1016/j.cpc.2010.04.018

                                      AUTHORS
                                      -------
          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.

 Total times  cpu:        0.6s     wall:        0.7s
